Magnetic BiMn-α phase synthesis prediction: First-principles calculation, thermodynamic modeling and nonequilibrium chemical partitioning

[Display omitted] •First-principles calculations with Hubbard U correction and SQSs were employed.•Gibbs free energy function of individual phases was evaluated.•The magnetic field-T−x(Mn) dependent phase selections were predicted.•Single- or multiple-phase microstructure can be controlled by chemic...

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Veröffentlicht in:	Computational materials science 2016-07, Vol.120 (C), p.117-126
Hauptverfasser:	Zhou, S.H., Liu, C., Yao, Y.X., Du, Y., Zhang, L.J., Wang, C.-Z., Ho, K.-M., Kramer, M.J.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical partitioning CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS Composition far from equilibrium Driving conditions First-principles calculation Hard magnetic MnBi Hubbard U correction Magnetic fields Materials science Mathematical models Partitioning Permanent magnets Synthesis (chemistry) Time dependence
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